2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione

Identification

Generic Name
2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione
DrugBank Accession Number
DB02441
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 208.2172
Monoisotopic: 208.096025648
Chemical Formula
C9H12N4O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UQueuine tRNA-ribosyltransferaseNot AvailableZymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridazinones. These are compounds containing a pyridazine ring which bears a ketone.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyridazines and derivatives
Direct Parent
Pyridazinones
Alternative Parents
Vinylogous amides / Imidazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
imidazopyridazine (CHEBI:41022)
Affected organisms
Not Available

Chemical Identifiers

UNII
917N15H9XX
CAS number
Not Available
InChI Key
DQHJYYALMHIEAH-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)
IUPAC Name
2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione
SMILES
CCCCC1=NC2=C(N1)C(=O)NNC2=O

References

General References
Not Available
PubChem Compound
3465283
PubChem Substance
46507355
ChemSpider
2706939
BindingDB
50125763
ChEMBL
CHEMBL280051
PDBe Ligand
BDI
PDB Entries
1n2v / 2z1w

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.47 mg/mLALOGPS
logP0.5ALOGPS
logP0.015Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.54Chemaxon
pKa (Strongest Basic)0.046Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.88 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity53.34 m3·mol-1Chemaxon
Polarizability21.3 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9295
Caco-2 permeable-0.6494
P-glycoprotein substrateSubstrate0.6849
P-glycoprotein inhibitor INon-inhibitor0.8912
P-glycoprotein inhibitor IINon-inhibitor0.9905
Renal organic cation transporterNon-inhibitor0.8987
CYP450 2C9 substrateNon-substrate0.8016
CYP450 2D6 substrateNon-substrate0.8123
CYP450 3A4 substrateNon-substrate0.5666
CYP450 1A2 substrateNon-inhibitor0.6986
CYP450 2C9 inhibitorNon-inhibitor0.7018
CYP450 2D6 inhibitorNon-inhibitor0.8877
CYP450 2C19 inhibitorNon-inhibitor0.7503
CYP450 3A4 inhibitorNon-inhibitor0.8855
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8323
Ames testNon AMES toxic0.6432
CarcinogenicityNon-carcinogens0.8973
BiodegradationNot ready biodegradable0.9607
Rat acute toxicity2.5145 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8883
hERG inhibition (predictor II)Non-inhibitor0.8772
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004l-4910000000-e4883b80c5a27e6c9bbe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-04d873b5b1978e78f16a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0790000000-3a505f4bc83688d328b8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0690000000-59d001fe1abc3c047e02
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0690000000-99b7886789f80ee1dbac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-1900000000-24cb0b9f5c612139058f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-3900000000-14a915e9f729d1961c42
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-154.2297171
predicted
DarkChem Lite v0.1.0
[M-H]-146.77025
predicted
DeepCCS 1.0 (2019)
[M+H]+154.7115171
predicted
DarkChem Lite v0.1.0
[M+H]+149.96152
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.7428171
predicted
DarkChem Lite v0.1.0
[M+Na]+158.48828
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
Pharmacological action
Unknown
General Function
Queuine trna-ribosyltransferase activity
Specific Function
Exchanges the guanine residue with 7-aminomethyl-7-deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-am...
Gene Name
tgt
Uniprot ID
P28720
Uniprot Name
Queuine tRNA-ribosyltransferase
Molecular Weight
42842.235 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16